(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid

C10H8N6O4 — CID 54539704

IUPAC(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)c1ccc([C@H](N=[N+]=[N-])C(=O)O)cc1
InChIInChI=1S/C10H8N6O4/c11-15-13-7(9(17)18)5-1-2-6(4-3-5)8(10(19)20)14-16-12/h1-4,7-8H,(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyZCGYPCOTKQFKEC-YUMQZZPRSA-N
MW276.21 g/mol
LogP2.56
Rot. Bonds6

About (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid

(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid (PubChem CID 54539704) has the molecular formula C10H8N6O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
PubChem CID54539704
Molecular FormulaC10H8N6O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)c1ccc([C@H](N=[N+]=[N-])C(=O)O)cc1
InChIInChI=1S/C10H8N6O4/c11-15-13-7(9(17)18)5-1-2-6(4-3-5)8(10(19)20)14-16-12/h1-4,7-8H,(H,17,18)(H,19,20)/t7-,8-/m0/s1
InChIKeyZCGYPCOTKQFKEC-YUMQZZPRSA-N
XLogP2.56
TPSA172.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-2-(4-methoxyphenyl)acetic acid
CID 122606952
(3R)-2-amino-3-azido-3-phenylpropanoic acid
CID 143087453
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
CID 86726383
3-azido-2-oxo-3-phenyl-N,N-di(propan-2-yl)propanamide
CID 101021188
4-(1-azidoethyl)benzoic acid
CID 91436419
(2S)-2-azido-2-(3-methoxy-5-phenylmethoxyphenyl)acetic acid
CID 10495384
(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 90046539
(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
CID 89021238
(2S)-2-azido-N-(2-oxoazetidin-3-yl)-2-phenylacetamide
CID 18598721
azido(phenyl)methanol
CID 59611949
2-azidopropanoic acid
CID 14720889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid?
The IUPAC name of (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid (CID 54539704) is (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid.
What is the SMILES notation for (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid?
The canonical SMILES for (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid is [N-]=[N+]=N[C@H](C(=O)O)c1ccc([C@H](N=[N+]=[N-])C(=O)O)cc1.
What is the InChIKey of (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid?
The InChIKey is ZCGYPCOTKQFKEC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H8N6O4/c11-15-13-7(9(17)18)5-1-2-6(4-3-5)8(10(19)20)14-16-12/h1-4,7-8H,(H,17,18)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid?
(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid has a molecular weight of 276.21 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 54539704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).